2-(Hydroxymethyl)-2-(methoxymethyl)quinuclidin-3-one

Introduction

CAS No. :	5291-32-7	MDL No. :	MFCD16294187
Formula :	C10H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BGBNULCRKBVAKL-UHFFFAOYSA-N
M.W :	199.25	Pubchem ID :	52918385
Synonyms :	PRIMA-1Met;APR-246;APR 246. PRIMA-1MET	Chemical Name :	2-(Hydroxymethyl)-2-(methoxymethyl)quinuclidin-3-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.25
TPSA :	49.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	-0.72
Log Po/w (MLOGP) :	-0.35
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	0.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.82
Solubility :	30.1 mg/ml ; 0.151 mol/l
Class :	Very soluble
Log S (Ali) :	-0.5
Solubility :	62.6 mg/ml ; 0.314 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	13.5 mg/ml ; 0.0676 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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